1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

C18H29IN6O2 — CID 111831859

IUPAC1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCN1C(=O)CNC1=O)c1ccccc1.I
InChIInChI=1S/C18H28N6O2.HI/c1-3-23(15-8-5-4-6-9-15)12-7-10-20-17(19-2)21-11-13-24-16(25)14-22-18(24)26;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,22,26)(H2,19,20,21);1H
InChIKeyNBIHUGVJWUHNGC-UHFFFAOYSA-N
MW488.37 g/mol
LogP1.24
Rot. Bonds9

About 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111831859) has the molecular formula C18H29IN6O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111831859
Molecular FormulaC18H29IN6O2
Molecular Weight488.37 g/mol
Exact Mass488.14
IUPAC Name1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCN1C(=O)CNC1=O)c1ccccc1.I
InChIInChI=1S/C18H28N6O2.HI/c1-3-23(15-8-5-4-6-9-15)12-7-10-20-17(19-2)21-11-13-24-16(25)14-22-18(24)26;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,22,26)(H2,19,20,21);1H
InChIKeyNBIHUGVJWUHNGC-UHFFFAOYSA-N
XLogP1.24
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111828941
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111518922
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111830519
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111831859) is 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N/C)NCCN1C(=O)CNC1=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is NBIHUGVJWUHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.HI/c1-3-23(15-8-5-4-6-9-15)12-7-10-20-17(19-2)21-11-13-24-16(25)14-22-18(24)26;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,22,26)(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111831859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).